Information card for entry 1514544

Structure parameters

• Formula: C19 H20 Cl2 O4
• Calculated formula: C19 H20 Cl2 O4
• SMILES: [C@@]1([C@@H](C(=O)[C@H](c2ccccc2)O1)O)([C@@H](c1ccccc1)O)C.C(Cl)Cl
• Title of publication: Chemo- and diastereoselective tandem dual oxidation of B(pin)-substituted allylic alcohols: synthesis of B(pin)-substituted epoxy alcohols, 2-keto-anti-1,3-diols and dihydroxy-tetrahydrofuran-3-ones
• Authors of publication: Hussain, Nusrah; Hussain, Mahmud M.; Carroll, Patrick J.; Walsh, Patrick J.
• Journal of publication: Chemical Science
• Year of publication: 2013
• Journal volume: 4
• Journal issue: 10
• Pages of publication: 3946
• a: 7.8057 ± 0.0005 Å
• b: 10.1854 ± 0.0007 Å
• c: 23.4262 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1862.5 ± 0.2 ų
• Cell temperature: 143 ± 1 K
• Ambient diffraction temperature: 143 ± 1 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0601
• Residual factor for significantly intense reflections: 0.0541
• Weighted residual factors for significantly intense reflections: 0.1496
• Weighted residual factors for all reflections included in the refinement: 0.154
• Goodness-of-fit parameter for all reflections included in the refinement: 1.116
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No